[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl prop-2-enyl carbonate

C12H16O7 — CID 131844441

IUPAC[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl prop-2-enyl carbonate
SMILESC=CCOC(=O)OC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C12H16O7/c1-4-5-15-11(14)16-6-7-8-9(10(13)17-7)19-12(2,3)18-8/h4,7-9H,1,5-6H2,2-3H3/t7-,8-,9-/m1/s1
InChIKeyVQFZXVYZUISYMU-IWSPIJDZSA-N
MW272.25 g/mol
LogP0.77
Rot. Bonds4

About [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl prop-2-enyl carbonate

[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl prop-2-enyl carbonate (PubChem CID 131844441) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl prop-2-enyl carbonate.

Molecular Properties

Compound Name[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl prop-2-enyl carbonate
PubChem CID131844441
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl prop-2-enyl carbonate
SMILESC=CCOC(=O)OC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C12H16O7/c1-4-5-15-11(14)16-6-7-8-9(10(13)17-7)19-12(2,3)18-8/h4,7-9H,1,5-6H2,2-3H3/t7-,8-,9-/m1/s1
InChIKeyVQFZXVYZUISYMU-IWSPIJDZSA-N
XLogP0.77
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl prop-2-enyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 21588833
[(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate
CID 11345509
(3aR,5S,6S,6aR)-6-(Allyloxy)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11806417
(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 16079718
(3aR,6S,6aR)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 25159137
6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 73235210
(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-prop-2-enoxyoxolane-2,4-dione
CID 91422062
5-(Allyloxy)-3-ethoxydihydro-5-methylfuran-2(3H)-one
CID 3024599
(1S,2R,6R,8S,9S)-4,4-dimethyl-9-prop-2-enoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 10999663
(3aR,6R,6aR)-2,2-dimethyl-6-(propan-2-yloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 59084693
(3aS,6R,6aS)-2,2-dimethyl-6-(propan-2-yloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 60069267
(6S,6aR)-6-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 68324295

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl prop-2-enyl carbonate?
The IUPAC name of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl prop-2-enyl carbonate (CID 131844441) is [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl prop-2-enyl carbonate.
What is the SMILES notation for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl prop-2-enyl carbonate?
The canonical SMILES for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl prop-2-enyl carbonate is C=CCOC(=O)OC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl prop-2-enyl carbonate?
The InChIKey is VQFZXVYZUISYMU-IWSPIJDZSA-N. The full InChI is InChI=1S/C12H16O7/c1-4-5-15-11(14)16-6-7-8-9(10(13)17-7)19-12(2,3)18-8/h4,7-9H,1,5-6H2,2-3H3/t7-,8-,9-/m1/s1.
What are the key properties of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl prop-2-enyl carbonate?
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl prop-2-enyl carbonate has a molecular weight of 272.25 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl prop-2-enyl carbonate is sourced from PubChem (CID 131844441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).